2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol

• ChemBase编号: 785213
• 分子式: C16H17NO
• 平均质量: 239.31228
• 单一同位素质量: 239.13101417
• SMILES: c1(c2cc(c(cc2)O)C)c2c(CNCC2)ccc1
• Canonical SMILES: Cc1cc(ccc1O)c1cccc2c1CCNC2
• InChI: InChI=1S/C16H17NO/c1-11-9-12(5-6-16(11)18)14-4-2-3-13-10-17-8-7-15(13)14/h2-6,9,17-18H,7-8,10H2,1H3
• InChIKey: FSFNIABSGXQVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol
• IUPAC传统名: 2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol
• 别名: 2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol

理论计算性质

JChem

• Acid pKa: 10.314979
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.26563597
• LogD (pH = 7.4): 1.4093746
• Log P: 3.131547
• 摩尔折射率: 74.7739 cm^3
• 极化性: 29.983839 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.85
• LOG S: -1.79
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 1